1-({5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)azepan-4-ol

• ChemBase ID: 360766
• Molecular Formular: C19H26ClN3O2
• Molecular Mass: 363.88164
• Monoisotopic Mass: 363.17135477
• SMILES: c1(CN2CCC(O)CCC2)c(ccc(c1)Cl)OCCCn1cncc1
• Canonical SMILES: OC1CCCN(CC1)Cc1cc(Cl)ccc1OCCCn1ccnc1
• InChI: InChI=1S/C19H26ClN3O2/c20-17-4-5-19(25-12-2-9-23-11-7-21-15-23)16(13-17)14-22-8-1-3-18(24)6-10-22/h4-5,7,11,13,15,18,24H,1-3,6,8-10,12,14H2
• InChIKey: OBOFRPJEBWKDGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)azepan-4-ol
• IUPAC Traditional name: 1-({5-chloro-2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)azepan-4-ol
• Synonyms: 1-{5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]benzyl}azepan-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2184305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58281326
• LogD (pH = 7.4): 1.5958617
• Log P: 2.1633248
• Molar Refractivity: 101.0435 cm^3
• Polarizability: 39.02414 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -2.45
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7